COMPUTER-AIDED DRUG DESIGN AND SYNTHESIS OF POTENTIAL ANTICANCER MOLECULES TARGETING EGFR
Department of Clinical Pharmacy,
Horizon Institute of Pharmacy & Technology, India
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Epidermal Growth Factor Receptor (EGFR) is a transmembrane receptor tyrosine kinase that plays a pivotal role in regulating cellular proliferation, differentiation, survival, and migration. Aberrant activation or overexpression of EGFR has been strongly implicated in the pathogenesis and progression of various human cancers, including non-small cell lung cancer (NSCLC), breast cancer, colorectal cancer, and head and neck squamous cell carcinoma. Consequently, EGFR has emerged as a prominent molecular target for anticancer drug discovery. In recent years, computer-aided drug design (CADD) has revolutionized the process of anticancer drug development by enabling the rational design, screening, and optimization of lead compounds with enhanced efficacy and reduced toxicity. This research article presents a comprehensive overview of the application of CADD approaches in the design and synthesis of potential anticancer molecules targeting EGFR. The study integrates structure-based and ligand-based computational techniques, including molecular docking, pharmacophore modeling, quantitative structure–activity relationship (QSAR) analysis, and molecular dynamics (MD) simulations, to identify promising EGFR inhibitors. Selected lead compounds were subjected to in silico ADMET profiling to evaluate their drug-likeness and safety profiles. Furthermore, the synthetic strategies employed for the preparation of selected molecules are discussed, along with their predicted biological activity. The results highlight the effectiveness of CADD tools in accelerating EGFR-targeted drug discovery and provide valuable insights for the development of next-generation anticancer therapeutics.
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Choudhary, A. S. (2026). Computer-Aided Drug Design and Synthesis of Potential Anticancer Molecules Targeting EGFR. International Journal of Science, Strategic Management and Technology, 02(02), 1-9. https://doi.org/10.55041/ijsmt.v2i2.003
Choudhary, Amit. "Computer-Aided Drug Design and Synthesis of Potential Anticancer Molecules Targeting EGFR." International Journal of Science, Strategic Management and Technology, vol. 02, no. 02, 2026, pp. 1-9. doi:https://doi.org/10.55041/ijsmt.v2i2.003.
Choudhary, Amit. "Computer-Aided Drug Design and Synthesis of Potential Anticancer Molecules Targeting EGFR." International Journal of Science, Strategic Management and Technology 02, no. 02 (2026): 1-9. https://doi.org/https://doi.org/10.55041/ijsmt.v2i2.003.
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